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<li>dft_keywords</li>
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<div class="section" id="dft-keywords">
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<span id="module-dft-keywords"></span><h1>dft_keywords<a class="headerlink" href="#dft-keywords" title="Permalink to this headline">¶</a></h1>
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<p>This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:</p>
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<ul class="simple">
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<li><a class="reference internal" href="#cmdoption-dft-keywords-arg-exchange-functional"><code class="xref std std-option docutils literal notranslate"><span class="pre">dft_keywords</span> <span class="pre">exchange_functional</span></code></a></li>
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<li><a class="reference internal" href="#cmdoption-dft-keywords-arg-correlation-functional"><code class="xref std std-option docutils literal notranslate"><span class="pre">dft_keywords</span> <span class="pre">correlation_functional</span></code></a></li>
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<li><a class="reference internal" href="#cmdoption-dft-keywords-arg-hf-exchange"><code class="xref std std-option docutils literal notranslate"><span class="pre">dft_keywords</span> <span class="pre">HF_exchange</span></code></a> : only relevent for the <code class="xref c c-func docutils literal notranslate"><span class="pre">rs_ks_scf()</span></code> program</li>
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</ul>
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<p>The keyword for the <strong>range separation parameter</strong> <span class="math notranslate nohighlight">\(\mu\)</span> is the <a class="reference internal" href="ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-mu-erf"><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_two_e_erf_ints</span> <span class="pre">mu_erf</span></code></a> keyword.</p>
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<p>The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the <a class="reference internal" href="density_for_dft.html#cmdoption-density-for-dft-arg-density-for-dft"><code class="xref std std-option docutils literal notranslate"><span class="pre">density_for_dft</span> <span class="pre">density_for_dft</span></code></a> keyword.</p>
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<div class="section" id="ezfio-parameters">
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<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
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<dl class="option">
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<dt id="cmdoption-dft-keywords-arg-exchange-functional">
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<code class="descname">exchange_functional</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-dft-keywords-arg-exchange-functional" title="Permalink to this definition">¶</a></dt>
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<dd><p>name of the exchange functional</p>
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<p>Default: short_range_LDA</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-dft-keywords-arg-correlation-functional">
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<code class="descname">correlation_functional</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-dft-keywords-arg-correlation-functional" title="Permalink to this definition">¶</a></dt>
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<dd><p>name of the correlation functional</p>
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<p>Default: short_range_LDA</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-dft-keywords-arg-hf-exchange">
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<code class="descname">HF_exchange</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-dft-keywords-arg-hf-exchange" title="Permalink to this definition">¶</a></dt>
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<dd><p>Percentage of HF exchange in the DFT model</p>
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<p>Default: 0.</p>
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</dd></dl>
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</div>
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<div class="section" id="providers">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
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<dt id="c.dft_type">
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<code class="descname">dft_type</code><a class="headerlink" href="#c.dft_type" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_keywords/keywords.irp.f</span></code></p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">32</span><span class="p">)</span> <span class="p">::</span> <span class="n">dft_type</span>
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</pre></div>
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</div>
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<p>defines the type of DFT applied: LDA, GGA etc …</p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">correlation_functional</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">exchange_functional</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</script>
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</body>
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</html> |